Computational Design of Lysine Targeting Covalent Binders Using Rosetta

Computational Design of Lysine Targeting Covalent Binders Using Rosetta

Chemical probes that form a covalent bond with their target protein have been established as a powerful tool for investigating proteins and modulating their activity, but until recently were mostly targeting cysteine residues. Covalent binders that target lysine residues are increasingly reported. C...

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Bibliographic Details
Main Author: Barr Tivon (14566673) (author)
Other Authors: Jan Wiese (21446576) (author), Matthias P. Müller (5366381) (author), Ronen Gabizon (160721) (author), Daniel Rauh (58939) (author), Nir London (137267) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Pharmacology
Computational Biology
Space Science
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
two opposite directions
targeting mkk7 inhibitor
82 %, respectively
200 human kinases
side ” approach
receptor lysine residue
lysine involves challenges
known noncovalent binders
known covalent binder
confidence covalent candidates
binding covalent small
target lysine residues
covalent binding
covalent binders
target lysine
side chain
new lysine
derivatize lysine
covalent bond
target protein
prospectively validated
powerful tool
potential impact
molecules based
k </
investigating proteins
increasingly reported
increased p
electrophilic ligands
design problem
derivatized ligands
data set
crystallography validated
considerable flexibility
conformational space
computational design
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